N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine

C11H17ClF3N3 — CID 115518108

IUPACN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCn1nc(C)c(Cl)c1CNCCCC(F)(F)F
InChIInChI=1S/C11H17ClF3N3/c1-3-18-9(10(12)8(2)17-18)7-16-6-4-5-11(13,14)15/h16H,3-7H2,1-2H3
InChIKeyRYLBQXQUHXVLSO-UHFFFAOYSA-N
MW283.72 g/mol
LogP3.30
Rot. Bonds6

About N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115518108) has the molecular formula C11H17ClF3N3 and a molecular weight of 283.72 g/mol. Its IUPAC name is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115518108
Molecular FormulaC11H17ClF3N3
Molecular Weight283.72 g/mol
Exact Mass283.11
IUPAC NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCn1nc(C)c(Cl)c1CNCCCC(F)(F)F
InChIInChI=1S/C11H17ClF3N3/c1-3-18-9(10(12)8(2)17-18)7-16-6-4-5-11(13,14)15/h16H,3-7H2,1-2H3
InChIKeyRYLBQXQUHXVLSO-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethylamine hydrochloride
CID 16192641
N-(butan-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3124864
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
N-(tert-butyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazolyl]acetamide
CID 744102
N-butyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 4037655
1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
(4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanamine hydrochloride
CID 137964091
4-Chloro-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole
CID 129794178
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1548671
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclopentylpropanamide
CID 4770957
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(propan-2-yl)propanamide
CID 4772551
4-Chloro-1,5-dimethyl-3-(trifluoromethyl)-1h-pyrazole
CID 14770656

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 115518108) is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine is CCn1nc(C)c(Cl)c1CNCCCC(F)(F)F.
What is the InChIKey of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is RYLBQXQUHXVLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3N3/c1-3-18-9(10(12)8(2)17-18)7-16-6-4-5-11(13,14)15/h16H,3-7H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 283.72 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115518108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).